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1 paź 2021 · The thermal neutron scattering cross sections of zirconium hydride (ZrH x) is heavily affected by its lattice structure which can be represented by phonon density of states (DOS).
ABSTRACT. ron scattering law data of ZrH2 in the ε phase (FCT crystal structure). The purpose of the present work is to validate our computational method and to compare calculated phonon d. nsity of states (phonon DOS) with ENDF/B-VIII.0 nuclear data evaluation. The phonon DOS is the fund.
The phonon dispersion curves, phonon density of states and thermodynamic properties of ZrX2 (X= H, D, T) compounds were evaluated based on frozen phonon method. Both the Raman and infrared active vibrational modes of ZrX2 at Γ-point were analyzed which showed significant isotopic effect on ZrX2 compounds.
9 paź 2015 · The bulk modulus, lattice vibration energy, and specific heat at different temperatures are predicted by the quasi-harmonic approximation (QHA) based on the phonon density of states, providing a good comparison or reference with experiments.
13 kwi 2020 · The anharmonic phonon dispersion and density of states (DOS) for (a) a supercell of bcc titanium including 216 atoms and (b) bcc Ti with a monovacancy including 215 atoms at 1600 K. (c) The temperature-dependent DOS for bulk bcc Ti and (d) the bcc phase with a monovacancy at different temperatures.
1 lut 2005 · First principles calculations of the phonon dispersion relations and the phonon density of states for three zero-pressure zirconia phases are presented. The phonon dispersion relations of the tetragonal and monoclinic phases do not exhibit the imaginary frequencies, contrary to the cubic phase for which the imaginary soft mode is seen.
the phonon density of states (DOS) obtained does not capture temperature dependent effects such as phonon softening and anharmonicity of the lattice. Also, materials which are non-periodic (not a crystal) cannot be treated. Total energy calculations are self-consistently carried out using density functional theory
